In addition, density functional theory and ab initio molecular orbital calculations have been employed to determine the structures and energies of the NO3−isoprene adduct isomers. Geometry optimizations were performed using density functional theory at the B3LYP/6-31G(d,p) level, and the single-...
The structure is built up of [Cu(bbimpy)(H2O)2(ONO2)]+ cations, NO3− anions and crystal lattice water molecules, with a 4 + 1 + 1 pseudo-octahedral geometry for the CuN3OO′O″ chromophores. In the EPR spectrum exchange coupling between Cu(II) chromophores of different orientation ...
The molecular geometry of crystalline 1-chlorosilatrane is computed at the self-consistent field (SCF) and density functional theory (DFT) levels of theory... Dillen,Jan - 《Journal of Physical Chemistry A》 被引量: 11发表: 2004年 An ab initio study of bonding trends in the series BO 3...
The thiosemicarbazone occupies the equatorial plane and the two nitrate ligands are coordinated to the cadmium atom as monodentate ligands occupying axial positions, the overall geometry of the complex being a distorted pentagonal-bipyramid. 展开 ...
Here, we report n-type BaSnO3 films grown using hybrid molecular beam epitaxy with room temperature conductivity exceeding 104 S cm À 1. Significantly, these films show room temperature mobilities up to 120 cm2 V À 1 s À 1 even at carrier concentrations above 3 Â 1020 cm À ...
These metal–tbz complexes have been revealed to adopt widely different symmetry environments viz., square planar geometry [13], octahedral [14], [17] and triagonal bipyramidal [15]. EPR has emerged as one of the powerful techniques to study stereochemistry, site symmetry and metal–ligand ...
Crystal and Molecular Structure of Dichloro(ethylenediamine)gold(III) Nitrate: [Au(NH2CH2CH2NH2)Cl2]NO3 The gold(III) atom in [Au(NH 2 CH 2 CH 2 NH 2 )Cl 2 ]NO 3 is chelated by the ethylenediamine (en) ligand and the approximately square planar geometry is c... DM Motley,JA Walms...
The calculations were performed on 4 × 4 × 3 Monkhorst–Pack k-point meshes for geometry relaxations (that reduced the inter-atomic forces to less than 2 meV/Å) and on denser 12 × 12 × 12 k-point meshes for evaluating the densities of ...
摘要: This document is part of Subvolume B 'Rotational and Related Constants of Diamagnetic Asymmetric Top Molecules' of Volume 19 'Molecular Constants' of Landolt-Brnstein - Group II Molecules and Radicals.关键词: Molecular Constants Rotational and Related Constants of Diamagnetic Asymmetric Top ...
The copper atom has a square-pyramidal geometry with the basal donor atoms coming from the tridentate ligand (ONO) and the symmetry-related phenolate (O). The more weakly bound apical donor oxygen is supplied by a coordinated water molecule. The nitrate is not bound. Crystals of [{Cu(H...